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HEAS Data Platform · Materials Science Database

Ce3Mg7Tl4

Alexandria ALEX

Alex-ID: agm005704077 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Mg7Tl4
Alex-ID
agm005704077
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.89
ų
Cell a
4.8001
Å
Cell b
9.0861
Å
Cell c
9.2924
Å
α angle
70.98
°
β angle
75.03
°
γ angle
74.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mg7Tl4
Ce
3.00 · 21.4%
Mg
7.00 · 50.0%
Tl
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.1458
eV/atom
Corrected total energy
-40.4704
eV
Raw total energy
-40.4704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
23.9957
Total magnetisation
2.9144
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

CeMg3Tl2 CeMgTl Mg

Computed at

2023-06-29 19:10:32.194267

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704077).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005704077
data_agm005704077
_cell_length_a     4.80014
_cell_length_b     9.08608
_cell_length_c     9.29239
_cell_angle_alpha  70.97554
_cell_angle_beta   75.03177
_cell_angle_gamma  74.68367
_cell_volume       362.88926
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.29693 0.19406 0.21208 1.00000
  Ce2 Ce 0.70307 0.80594 0.78792 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.33605 0.81459 0.51330 1.00000
  Mg2 Mg 0.49274 0.19120 0.82333 1.00000
  Mg3 Mg 0.84360 0.37974 0.93306 1.00000
  Mg4 Mg 0.66395 0.18541 0.48670 1.00000
  Mg5 Mg 0.15640 0.62026 0.06694 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50726 0.80880 0.17667 1.00000
  Tl1 Tl 0.64791 0.46608 0.23810 1.00000
  Tl2 Tl 0.35209 0.53392 0.76190 1.00000
  Tl3 Tl 0.87008 0.91551 0.34433 1.00000
  Tl4 Tl 0.12992 0.08449 0.65567 1.00000
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